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Graphite Interplanar Bonding - Electronic Delocalization and Van-der-waals Interaction

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Charlier, Jean-Christophe [UCL] Gonze, Xavier [UCL] Michenaud, Jean-Pierre [UCL]

The weak interplanar bonding in graphite is studied in the DFT formalism. The decomposition of the cohesive energy in its kinetic, electrostatic and exchange-correlation parts, coupled with the analysis of charge transfer, reveal an interplay between electronic delocalization and van der Waals contributions to the bonding. Without the latter, the interplanar cohesive energy would be at least 8.4 meV/atom (instead of 20 meV/atom). The delocalization explains why AB-stacking is favoured with respect to the AA-stacking and should appear in the intermolecular bonding of solid C60 and in nanotubes bundles.

Document type Article de périodique (Journal article) – Article de recherche
Publication date 1994
Language Anglais
Journal information "Europhysics Letters : a letters journal exploring the frontiers of physics" - Vol. 28, no. 6, p. 403-408 (1994)
Peer reviewed yes
Publisher Editions Physique (Les Ulis Cedex)
issn 0295-5075
e-issn 1286-4854
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
Bibliographic reference Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. Graphite Interplanar Bonding - Electronic Delocalization and Van-der-waals Interaction. In: Europhysics Letters : a letters journal exploring the frontiers of physics, Vol. 28, no. 6, p. 403-408 (1994)
Permanent URL http://hdl.handle.net/2078.1/48588